Try beta.chemspider
6-(4-Bromophenyl)-3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
Cc1nnc2n1N=C(CS2)c3ccc(cc3)Br
InChI=1S/C11H9BrN4S/c1-7-13-14-11-16(7)15-10(6-17-11)8-2-4-9(12)5-3-8/h2-5H,6H2,1H3
OVYFAGOHECFVOK-UHFFFAOYSA-N
CSID:2009841, http://www.chemspider.com/Chemical-Structure.2009841.html (accessed 22:58, Jul 6, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.69 (Adapted Stein & Brown method) Melting Pt (deg C): 163.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.95E-007 (Modified Grain method) Subcooled liquid VP: 1.06E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9.486 log Kow used: 3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 249.31 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.06E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.694E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (KowWin est) Log Kaw used: -7.606 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.186 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5447 Biowin2 (Non-Linear Model) : 0.0771 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3051 (weeks-months) Biowin4 (Primary Survey Model) : 3.1796 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0532 Biowin6 (MITI Non-Linear Model): 0.0204 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0374 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00141 Pa (1.06E-005 mm Hg) Log Koa (Koawin est ): 11.186 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00212 Octanol/air (Koa) model: 0.0377 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0712 Mackay model : 0.145 Octanol/air (Koa) model: 0.751 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.6693 E-12 cm3/molecule-sec Half-Life = 1.003 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.030 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.108 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.008E+005 Log Koc: 5.003 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.057 (BCF = 114.1) log Kow used: 3.58 (estimated) Volatilization from Water: Henry LC: 6.06E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.699E+006 hours (7.078E+004 days) Half-Life from Model Lake : 1.853E+007 hours (7.722E+005 days) Removal In Wastewater Treatment: Total removal: 14.98 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00487 24.1 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.01 8.1e+003 0 Persistence Time: 1.84e+003 hr
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